GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF121_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456506 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.725559 |
| F2 | C18 | 1.336680 |
| F3 | C18 | 1.332673 |
| F4 | C18 | 1.338767 |
| O5 | C15 | 1.334696 |
| O5 | C17 | 1.419232 |
| O6 | C15 | 1.208024 |
| O7 | C23 | 1.363285 |
| O7 | C26 | 1.379663 |
| N8 | C20 | 1.150244 |
| C9 | C12 | 1.508411 |
| C9 | C13 | 1.509526 |
| C9 | C10 | 1.492166 |
| C9 | C11 | 1.521155 |
| C10 | C14 | 1.474096 |
| C10 | H32 | 1.085885 |
| C10 | C11 | 1.523930 |
| C11 | C15 | 1.471842 |
| C11 | H33 | 1.083583 |
| C12 | H35 | 1.091291 |
| C12 | H36 | 1.091099 |
| C12 | H34 | 1.087609 |
| C13 | H39 | 1.090395 |
| C13 | H38 | 1.091395 |
| C13 | H37 | 1.091103 |
| C14 | H40 | 1.083136 |
| C14 | C16 | 1.326571 |
| C16 | C18 | 1.493653 |
| C17 | C19 | 1.507922 |
| C17 | H41 | 1.094311 |
| C17 | C20 | 1.467198 |
| C19 | C21 | 1.388713 |
| C19 | C22 | 1.387769 |
| C21 | H42 | 1.085018 |
| C21 | C23 | 1.388690 |
| C22 | H43 | 1.082116 |
| C22 | C24 | 1.386912 |
| C23 | C25 | 1.391581 |
| C24 | C25 | 1.386079 |
| C24 | H44 | 1.081655 |
| C25 | H45 | 1.081916 |
| C26 | C28 | 1.387501 |
| C26 | C27 | 1.385420 |
| C27 | H46 | 1.082632 |
| C27 | C29 | 1.389108 |
| C28 | H47 | 1.082715 |
| C28 | C30 | 1.387518 |
| C29 | H48 | 1.082084 |
| C29 | C31 | 1.388189 |
| C30 | C31 | 1.389434 |
| C30 | H49 | 1.082098 |
| C31 | H50 | 1.081929 |
Solvation input
| CPCM Dielectric | -0.04140387Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17103697 | Eh |
| Nuclear Repulsion | 3351.51523796 | Eh |
| Electronic Energy | -5279.68627493 | Eh |
| One Electron Energy | -9309.97216814 | Eh |
| Two Electron Energy | 4030.28589321 | Eh |
| Potential Energy | -3849.77517112 | Eh |
| Kinetic Energy | 1921.60413415 | Eh |
| Virial Ratio | 2.00341741 | |
| Dispersion correction | -0.029826139 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.39048 | -5.75071 | -2.36023 |
| y | -3.27421 | 2.67201 | -0.60220 |
| z | -26.19900 | 26.52554 | 0.32654 |
| μ [Debye] | 6.24680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17103697 | Eh |
| Final Single Point Energy | -1928.20086311 | |
| CPCM Dielectric | -0.04140387 | Eh |
| Nuclear Repulsion | 3351.51523796 | Eh |
| Dispersion correction | -0.029826139 | Eh |
Report data
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